ethyl (2R,3E)-2,4-dimethyl-2-propanoylsulfanylhexa-3,5-dienoate

C13H20O3S — CID 12073435

IUPACethyl (2R,3E)-2,4-dimethyl-2-propanoylsulfanylhexa-3,5-dienoate
SMILESC=C/C(C)=C/[C@@](C)(SC(=O)CC)C(=O)OCC
InChIInChI=1S/C13H20O3S/c1-6-10(4)9-13(5,12(15)16-8-3)17-11(14)7-2/h6,9H,1,7-8H2,2-5H3/b10-9+/t13-/m1/s1
InChIKeyBYKKTANHOVEOAG-WTNCMQEWSA-N
MW256.37 g/mol
LogP3.11
Rot. Bonds6

About ethyl (2R,3E)-2,4-dimethyl-2-propanoylsulfanylhexa-3,5-dienoate

ethyl (2R,3E)-2,4-dimethyl-2-propanoylsulfanylhexa-3,5-dienoate (PubChem CID 12073435) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is ethyl (2R,3E)-2,4-dimethyl-2-propanoylsulfanylhexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (2R,3E)-2,4-dimethyl-2-propanoylsulfanylhexa-3,5-dienoate
PubChem CID12073435
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Nameethyl (2R,3E)-2,4-dimethyl-2-propanoylsulfanylhexa-3,5-dienoate
SMILESC=C/C(C)=C/[C@@](C)(SC(=O)CC)C(=O)OCC
InChIInChI=1S/C13H20O3S/c1-6-10(4)9-13(5,12(15)16-8-3)17-11(14)7-2/h6,9H,1,7-8H2,2-5H3/b10-9+/t13-/m1/s1
InChIKeyBYKKTANHOVEOAG-WTNCMQEWSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3E)-2,4-dimethyl-2-propanoylsulfanylhexa-3,5-dienoate?
The IUPAC name of ethyl (2R,3E)-2,4-dimethyl-2-propanoylsulfanylhexa-3,5-dienoate (CID 12073435) is ethyl (2R,3E)-2,4-dimethyl-2-propanoylsulfanylhexa-3,5-dienoate.
What is the SMILES notation for ethyl (2R,3E)-2,4-dimethyl-2-propanoylsulfanylhexa-3,5-dienoate?
The canonical SMILES for ethyl (2R,3E)-2,4-dimethyl-2-propanoylsulfanylhexa-3,5-dienoate is C=C/C(C)=C/[C@@](C)(SC(=O)CC)C(=O)OCC.
What is the InChIKey of ethyl (2R,3E)-2,4-dimethyl-2-propanoylsulfanylhexa-3,5-dienoate?
The InChIKey is BYKKTANHOVEOAG-WTNCMQEWSA-N. The full InChI is InChI=1S/C13H20O3S/c1-6-10(4)9-13(5,12(15)16-8-3)17-11(14)7-2/h6,9H,1,7-8H2,2-5H3/b10-9+/t13-/m1/s1.
What are the key properties of ethyl (2R,3E)-2,4-dimethyl-2-propanoylsulfanylhexa-3,5-dienoate?
ethyl (2R,3E)-2,4-dimethyl-2-propanoylsulfanylhexa-3,5-dienoate has a molecular weight of 256.37 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3E)-2,4-dimethyl-2-propanoylsulfanylhexa-3,5-dienoate is sourced from PubChem (CID 12073435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).